Information card for entry 4128845

Structure parameters

• Common name: TGF beta
• Formula: C22 H19 N5 O
• Calculated formula: C22 H19 N5 O
• SMILES: O=C(N)c1cc2c(c3c(nn4c3CCC4)c3nc(ccc3)C)ccnc2cc1
• Title of publication: A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs.
• Authors of publication: Bhardwaj, Rajni M.; McMahon, Jennifer A.; Nyman, Jonas; Price, Louise S.; Konar, Sumit; Oswald, Iain D. H.; Pulham, Colin R.; Price, Sarah L.; Reutzel-Edens, Susan M
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 35
• Pages of publication: 13887 - 13897
• a: 8.134 ± 0.002 Å
• b: 12.62 ± 0.004 Å
• c: 18.059 ± 0.003 Å
• α: 86.707 ± 0.019°
• β: 100.094 ± 0.015°
• γ: 83.303 ± 0.019°
• Cell volume: 1806.9 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 4.23
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No